Glycine Adsorption on (101̅0) ZnO Surfaces

Domínguez, A.; Moreira, Ney Henrique; Dolgonos, Grygoriy; Frauenheim, Thomas; Rosa, A. L.

doi:10.1021/jp107576g

Cited by 22 publications

(16 citation statements)

References 34 publications

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“…11,40,41 However, we have found that this potential displays overbinding at long Zn–O distances which tend to be present in structures with high coordination numbers. This has implications for the comparison of different structural phases of ZnO.…”

Section: Introductionmentioning

confidence: 78%

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

et al. 2013

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We have developed an efficient scheme for the generation of accurate repulsive potentials for self-consistent charge density-functional-based tight-binding calculations, which involves energy-volume scans of bulk polymorphs with different coordination numbers. The scheme was used to generate an optimized parameter set for various ZnO polymorphs. The new potential was subsequently tested for ZnO bulk, surface, and nanowire systems as well as for water adsorption on the low-index wurtzite (101̅0) and (112̅0) surfaces. By comparison to results obtained at the density functional level of theory, we show that the newly generated repulsive potential is highly transferable and capable of capturing most of the relevant chemistry of ZnO and the ZnO/water interface.

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Section: Introductionmentioning

confidence: 78%

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

et al. 2013

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“…[1][2][3] These properties together with a type-I level alignment at the hybrid interface would be ideally suited for light-emitting applications. [11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27] The adsorption of a molecular layer on inorganic surfaces has also been exploited to tune the work function of the inorganic component. [6][7][8][9][10] Prerequisite for that is the lightinduced creation of hybrid or charge-transfer excitons, which exhibit the hole to a large extent on one side of the interface while the excited electron would reside on the other side.…”

Section: Introductionmentioning

confidence: 99%

Electronic and Optical Excitations at the Pyridine/ZnO(101¯0) Hybrid Interface

Turkina

Nabok

Guļāns

et al. 2018

Advcd Theory and Sims

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By combining all-electron density-functional theory with many-body perturbation theory, a prototypical inorganic/organic hybrid system, composed of pyridine molecules that are chemisorbed on the nonpolar ZnO(1010) surface is investigated. The G 0 W 0 approximation is employed to describe its one-particle excitations in terms of the quasiparticle band structure, and the Bethe-Salpeter equation is solved to obtain the absorption spectrum. The different character of the constituents leads to very diverse self-energy corrections of individual Kohn-Sham states, and thus the G 0 W 0 band structure is distinctively different from its DFT counterpart, that is, many-body effects cannot be regarded as a rigid shift of the conduction bands. The nature of the optical excitations at the interface over a wide energy range is explored and it is shown that various kinds of electron-hole pairs are formed, comprising hybrid excitons and (hybrid) charge-transfer excitations. The absorption onset is characterized by a strongly bound brightZnO-dominated hybrid exciton. For the selected examples of either exciton type, the individual contributions from the valence and conduction bands are analyzed and the binding strength and extension of the electron-hole wavefunctions are discussed.

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“…28,29 A combined investigation using first-principles and FT-IR experiments concluded that molecules containing acetylacetone are as good anchors as carboxylic acid on ZnO (1010). 28,30 In a previous work, we showed that -COOH, thiol (-SH), amino (-NH 2 ), 27,29,38 and phosphonic acid (PO(OH) 2 ) 39 groups chemisorb onto the ZnO (1010) surfaces with binding energies typically within 1-3 eV.…”

mentioning

confidence: 99%

First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

Domínguez

Lorke

Schoenhalz

et al. 2014

Journal of Applied Physics

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We report on density functional theory investigations of the electronic properties of monofunctional ligands adsorbed on ZnO-(1010) surfaces and ZnO nanowires using semi-local and hybrid exchange-correlation functionals. We consider three anchor groups, namely thiol, amino, and carboxyl groups. Our results indicate that neither the carboxyl nor the amino group modify the transport and conductivity properties of ZnO. In contrast, the modification of the ZnO surface and nanostructure with thiol leads to insertion of molecular states in the band gap, thus suggesting that functionalization with this moiety may customize the optical properties of ZnO nanomaterials.

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Glycine Adsorption on (101̅0) ZnO Surfaces

Cited by 22 publications

References 34 publications

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

Electronic and Optical Excitations at the Pyridine/ZnO(101¯0) Hybrid Interface

First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

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